ChemSpider 2D Image | 3-(Dimethoxymethyl)-1-methyl-1H-pyrazole | C7H12N2O2

3-(Dimethoxymethyl)-1-methyl-1H-pyrazole

  • Molecular FormulaC7H12N2O2
  • Average mass156.182 Da
  • Monoisotopic mass156.089874 Da
  • ChemSpider ID2017867

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrazole, 3-(dimethoxymethyl)-1-methyl- [ACD/Index Name]
287917-82-2 [RN]
3-(Dimethoxymethyl)-1-methyl-1H-pyrazol [German] [ACD/IUPAC Name]
3-(Dimethoxymethyl)-1-methyl-1H-pyrazole [ACD/IUPAC Name]
3-(Diméthoxyméthyl)-1-méthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1H-PYRAZOLE,3-(DIMETHOXYMETHYL)-1-METHYL-
3-(dimethoxymethyl)-1-methylpyrazole
3-Dimethoxymethyl-1-methyl-1H-pyrazole
3-Dimethoxymethyl-1-methylpyrazole
dimethoxy(1-methylpyrazol-3-yl)methane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00163192 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 197.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.6±3.0 kJ/mol
    Flash Point: 73.1±23.2 °C
    Index of Refraction: 1.494
    Molar Refractivity: 41.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.19
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.43
    ACD/KOC (pH 5.5): 45.00
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.43
    ACD/KOC (pH 7.4): 45.01
    Polar Surface Area: 36 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 32.2±7.0 dyne/cm
    Molar Volume: 142.5±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.14  (Modified Grain method)
    Subcooled liquid VP: 0.17 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.426e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9396e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.477E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -5.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0215
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8367  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2583
   Biowin6 (MITI Non-Linear Model):   0.1629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0749
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  22.7 Pa (0.17 mm Hg)
  Log Koa (Koawin est  ): 5.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  1.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-006 
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  9.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3044 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+004  hours   (510.7 days)
    Half-Life from Model Lake : 1.338E+005  hours   (5576 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.303           2.72         1000       
   Water     45.6            360          1000       
   Soil      54              720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 377 hr

    Click to predict properties on the Chemicalize site


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